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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:03:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.64448909 -1.63812776 -5.46420604
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.86 seconds
Total CPU time used in HERMIT: 3.39 seconds
Total wall time used in HERMIT: 0.87 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:03:26 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.88 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -458.962048599 2.89D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998658
@ MULPOP H 0.65; Cl -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.309901767 7.26D-01 -3.48D-01 5 2 2 0
Virial theorem: -V/T = 1.990775
@ MULPOP H -0.20; Cl 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -459.329955411 1.59D-01 -2.01D-02 5 2 2 0
Virial theorem: -V/T = 1.993084
@ MULPOP H -0.26; Cl 0.26;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.332215359 3.87D-02 -2.26D-03 5 2 2 0
Virial theorem: -V/T = 1.992764
@ MULPOP H -0.28; Cl 0.28;
-----------------------------------------------------------------------------
@ 5 -459.332395185 6.61D-03 -1.80D-04 5 2 2 0
Virial theorem: -V/T = 1.992782
@ MULPOP H -0.28; Cl 0.28;
-----------------------------------------------------------------------------
@ 6 -459.332401969 1.64D-03 -6.78D-06 5 2 2 0
Virial theorem: -V/T = 1.992779
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 7 -459.332402410 3.18D-04 -4.40D-07 5 2 2 0
Virial theorem: -V/T = 1.992780
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 8 -459.332402424 7.56D-05 -1.39D-08 5 2 2 0
Virial theorem: -V/T = 1.992779
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 9 -459.332402424 6.60D-06 -5.17D-10 5 2 2 0
Virial theorem: -V/T = 1.992780
@ MULPOP H -0.29; Cl 0.29;
-----------------------------------------------------------------------------
@ 10 -459.332402424 6.60D-07 -4.04D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.332402424026 6.60D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.80057092 -10.57965041 -8.06275458 -1.30550477 -0.71658796
0.11853138 0.22641974 0.31883564 0.50790323 0.52475884
0.72922788 0.93993108 0.95425373 1.26803975 1.45681849
1.51254474 1.70778119 1.81505782 2.17203424 2.32434712
2.59768018 2.66378736 3.08106599 3.87671531 3.92620771
2 B1 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
8.17575284 9.18348053
3 B2 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
8.17575284 9.18348053
4 A2 0.50790323 1.45681849 1.51254474 2.66378736 3.92620771
3.99251827 4.19842290 4.65959941 7.71986449 8.69410700
9.39879766
E(LUMO) : 0.11853138 au (symmetry 1)
- E(HOMO) : -0.49491470 au (symmetry 3)
------------------------------------------
gap : 0.61344608 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.658 0.494
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.332402424026
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.409325500949
@ Final gradient norm: 0.000000659674
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 0.0463 0.0972 -1.2149 -0.9070 -0.1198 -0.3401
2 H :s -0.0014 -0.0037 0.0081 0.0150 -0.0514 -1.2308 -3.5845
3 H :s -0.0004 -0.0389 -0.0552 0.4946 0.3156 -1.3991 -19.8373
4 H :s 0.0000 -0.0145 -0.0279 0.3606 0.2875 5.1687 -1.0969
5 H :pz 0.0003 0.0038 0.0056 -0.0024 0.0132 0.1240 0.0240
6 H :pz -0.0014 0.0021 0.0213 -0.1386 -0.1639 -0.9705 -1.3352
7 H :pz -0.0001 -0.0030 0.0015 -0.0263 0.0003 0.0678 -4.3411
11 H :dxx -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
12 H :dyy -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
13 H :dzz -0.0002 0.0004 0.0041 -0.0221 -0.0175 -0.0092 -0.3187
14 H :fxxz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
15 H :fyyz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
16 H :fzzz 0.0001 0.0004 0.0001 0.0046 0.0085 0.0587 0.0273
17 Cl :s -1.0001 0.0004 0.0000 0.0003 0.0002 -0.0025 0.0005
18 Cl :s -0.0011 1.0109 -0.0124 0.0177 0.0068 -0.0525 0.0160
19 Cl :s -0.0025 0.0381 0.0141 -0.8732 0.4156 -0.3672 0.1767
20 Cl :s -0.0000 -0.0184 -0.0297 0.1283 0.1690 2.0744 -0.6241
21 Cl :s 0.0028 0.0294 0.0008 0.1179 -0.0135 2.2537 18.6164
22 Cl :s 0.0006 -0.0043 -0.0054 0.1007 0.1299 -11.1309 0.2398
23 Cl :pz 0.0030 0.0014 -0.9703 -0.0253 -0.0199 -0.1528 0.0708
24 Cl :pz 0.0098 0.0477 0.0888 0.3989 0.8845 -0.4640 0.4935
25 Cl :pz -0.0065 -0.0187 -0.0199 -0.0977 -0.0651 0.4641 -2.2877
26 Cl :pz -0.0057 -0.0418 -0.0658 -0.2156 -0.2351 -3.1462 -6.0924
27 Cl :pz -0.0022 -0.0113 -0.0193 -0.0819 -0.1027 1.7599 -2.9964
28 Cl :dxx 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
29 Cl :dyy 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
30 Cl :dzz 0.0003 -0.0016 0.0012 -0.0467 -0.0573 0.0118 -0.0770
31 Cl :dxx -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
32 Cl :dyy -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
33 Cl :dzz 0.0002 -0.0150 -0.0198 0.1059 0.1430 0.7043 0.8686
34 Cl :dxx 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
35 Cl :dyy 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
36 Cl :dzz 0.0001 0.0002 0.0017 -0.0080 -0.0183 1.2533 2.6028
37 Cl :fxxz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
38 Cl :fyyz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
39 Cl :fzzz 0.0002 0.0013 0.0020 0.0033 0.0008 -0.0254 -0.0728
40 Cl :fxxz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
41 Cl :fyyz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
42 Cl :fzzz 0.0000 0.0013 0.0026 0.0114 0.0164 0.2717 -0.3825
43 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
44 Cl :g500 0.0001 -0.0019 -0.0016 0.0082 0.0107 0.0216 0.0095
45 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
46 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
47 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
48 Cl :g500 0.0000 0.0007 0.0014 -0.0111 -0.0136 -0.0030 -0.0385
Orbital 8 9 10 11 12 13 14
1 H :s 0.2160 -0.0000 -0.0845 0.8297 -1.0255 -1.1211 -0.9429
2 H :s -3.5291 -0.0000 -0.8827 -10.7236 -13.8490 -3.1426 -5.2967
3 H :s -10.3532 -0.0000 10.5993 -54.0315 -51.1872 0.4572 -50.6952
4 H :s 4.8690 -0.0000 6.7302 -0.4529 3.2738 1.0905 -5.3315
5 H :pz 0.1270 -0.0000 0.3096 0.5636 0.6093 0.5813 0.0440
6 H :pz -1.7217 0.0000 -1.8168 -4.5769 -6.7256 -1.5421 -0.8064
7 H :pz -2.8638 -0.0000 3.1850 -8.4185 -12.3871 4.0491 -14.0087
8 H :dxx 0.0010 -0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
9 H :dyy 0.0010 0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
10 H :dzz -0.0402 0.0000 -0.0047 -0.0119 -0.1129 -0.0361 -0.0290
11 H :dxx -0.2135 0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
12 H :dyy -0.2135 -0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
13 H :dzz -0.4980 0.0000 0.1139 -0.4468 -1.8108 -0.1541 -1.2450
14 H :fxxz 0.0544 0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
15 H :fyyz 0.0544 -0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
16 H :fzzz 0.0431 -0.0000 0.1284 0.2627 0.2233 0.1903 -0.0271
17 Cl :s -0.0110 0.0000 -0.0090 0.0079 -0.0169 -0.0033 0.0260
18 Cl :s -0.1895 0.0000 -0.1518 0.1480 -0.3135 -0.0521 0.5295
19 Cl :s -0.3338 0.0000 -0.0939 0.4665 -1.2900 -0.0881 1.9438
20 Cl :s 5.1078 -0.0000 8.0210 -6.0850 8.7867 -0.7308 -19.9035
21 Cl :s 12.6739 0.0000 -10.6828 51.6690 48.0292 1.1680 66.5599
22 Cl :s -22.6967 0.0000 -24.5776 3.8932 -24.2318 -1.7639 28.0714
23 Cl :pz -0.0624 -0.0000 -0.3028 -0.4325 -0.2332 -0.4429 0.1987
24 Cl :pz -0.0317 -0.0000 -1.3044 -1.8488 -1.1635 -1.2548 0.4547
25 Cl :pz -1.2028 0.0000 1.3552 0.4550 -4.0808 6.9312 -2.7077
26 Cl :pz -6.1753 -0.0000 -0.7712 -33.4539 -29.6068 -22.8147 -19.9427
27 Cl :pz 1.6608 0.0000 4.0206 -2.1581 0.3090 1.5462 -4.0338
28 Cl :dxx 0.0555 -0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
29 Cl :dyy 0.0555 0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
30 Cl :dzz 0.2517 -0.0000 -0.0246 0.0935 0.1816 0.1715 -0.3664
31 Cl :dxx 0.4880 -0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
32 Cl :dyy 0.4880 0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
33 Cl :dzz 1.0854 -0.0000 1.8381 1.1605 3.4172 -0.6786 -2.8228
34 Cl :dxx 3.2723 -0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
35 Cl :dyy 3.2723 0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
36 Cl :dzz 4.4170 0.0000 1.2838 6.9849 11.0435 2.4360 1.7841
37 Cl :fxxz 0.0391 0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
38 Cl :fyyz 0.0391 -0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
39 Cl :fzzz -0.0238 -0.0000 -0.0337 -0.1578 -0.1085 0.1180 0.0292
40 Cl :fxxz 0.2019 0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
41 Cl :fyyz 0.2019 -0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
42 Cl :fzzz 0.0497 0.0000 0.6701 0.6010 0.1531 1.9261 -0.6709
43 Cl :g500 0.0221 0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
44 Cl :g500 0.0442 -0.0000 0.0923 -0.0946 0.1000 -0.0259 -0.1706
45 Cl :g500 0.0566 0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
46 Cl :g500 0.0221 -0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
47 Cl :g500 0.0566 -0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
48 Cl :g500 0.0450 0.0000 -0.0154 0.0189 0.0147 0.1294 -0.0656
Orbital 15
11 H :dxx 0.1111
12 H :dyy -0.1111
14 H :fxxz 0.0139
15 H :fyyz -0.0139
28 Cl :dxx 0.4521
29 Cl :dyy -0.4521
31 Cl :dxx -0.8268
32 Cl :dyy 0.8268
34 Cl :dxx -0.5256
35 Cl :dyy 0.5256
40 Cl :fxxz 0.0848
41 Cl :fyyz -0.0848
43 Cl :g500 0.1484
45 Cl :g500 0.1295
46 Cl :g500 -0.1484
47 Cl :g500 -0.1295
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
2 H :px 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
3 H :px -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
4 H :dxz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
5 H :dxz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
6 H :fxxx 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
7 H :fxyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
8 H :fxzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
9 Cl :px -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
10 Cl :px 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
11 Cl :px -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
12 Cl :px -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
13 Cl :px -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
14 Cl :dxz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
15 Cl :dxz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
16 Cl :dxz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
17 Cl :fxxx 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
18 Cl :fxyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
19 Cl :fxzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
20 Cl :fxxx 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
21 Cl :fxyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
22 Cl :fxzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.9266 0.2017 -1.5043 -0.1512
2 H :px -0.0000 6.0445 -0.3940 4.1141 -4.6101
3 H :px -0.0000 6.6282 0.2244 -3.2232 -3.7472
4 H :dxz 0.0000 0.0931 0.0566 -0.1003 -0.2009
5 H :dxz -0.0000 1.6038 0.4044 -2.4213 -2.4240
6 H :fxxx -0.0024 -0.3148 0.0584 -0.5235 -0.0984
7 H :fxyy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
8 H :fxzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
9 Cl :px 0.0000 0.6921 0.8882 0.5660 -1.0592
10 Cl :px 0.0000 2.3828 4.2465 2.0982 -3.4031
11 Cl :px -0.0000 -2.6741 -11.4511 -1.9886 6.0142
12 Cl :px 0.0000 -7.9083 30.2083 10.8376 2.2281
13 Cl :px -0.0000 -0.8475 -2.6308 -0.7391 1.0776
14 Cl :dxz -0.0000 -0.0327 -0.0302 0.5635 0.0823
15 Cl :dxz 0.0000 2.4150 0.5999 -3.6471 -3.0703
16 Cl :dxz -0.0000 3.4930 -0.0536 -0.6855 -1.0747
17 Cl :fxxx -0.0209 0.0471 -0.1616 -0.1253 -0.0063
18 Cl :fxyy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
19 Cl :fxzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
20 Cl :fxxx 0.2169 0.5306 -4.1222 -1.2210 0.0811
21 Cl :fxyy -0.6508 0.5306 -4.1222 -1.2210 0.0811
22 Cl :fxzz -0.0000 -1.6630 -4.0151 -1.6038 1.4607
23 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
24 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
2 H :py 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
3 H :py -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
4 H :dyz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
5 H :dyz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
6 H :fxxy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
7 H :fyyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
8 H :fyzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
9 Cl :py -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
10 Cl :py 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
11 Cl :py -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
12 Cl :py -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
13 Cl :py -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
14 Cl :dyz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
15 Cl :dyz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
16 Cl :dyz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
17 Cl :fxxy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
18 Cl :fyyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
19 Cl :fyzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
20 Cl :fxxy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
21 Cl :fyyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
22 Cl :fyzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.9266 0.2017 -1.5043 -0.1512
2 H :py -0.0000 6.0445 -0.3940 4.1141 -4.6101
3 H :py 0.0000 6.6282 0.2244 -3.2232 -3.7472
4 H :dyz 0.0000 0.0931 0.0566 -0.1003 -0.2009
5 H :dyz -0.0000 1.6038 0.4044 -2.4213 -2.4240
6 H :fxxy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
7 H :fyyy -0.0024 -0.3148 0.0584 -0.5235 -0.0984
8 H :fyzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
9 Cl :py 0.0000 0.6921 0.8882 0.5660 -1.0592
10 Cl :py 0.0000 2.3828 4.2465 2.0982 -3.4031
11 Cl :py -0.0000 -2.6741 -11.4511 -1.9886 6.0142
12 Cl :py -0.0000 -7.9083 30.2083 10.8376 2.2281
13 Cl :py -0.0000 -0.8475 -2.6308 -0.7391 1.0776
14 Cl :dyz 0.0000 -0.0327 -0.0302 0.5635 0.0823
15 Cl :dyz -0.0000 2.4150 0.5999 -3.6471 -3.0703
16 Cl :dyz 0.0000 3.4930 -0.0536 -0.6855 -1.0747
17 Cl :fxxy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
18 Cl :fyyy -0.0209 0.0471 -0.1616 -0.1253 -0.0063
19 Cl :fyzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
20 Cl :fxxy -0.6508 0.5306 -4.1222 -1.2210 0.0811
21 Cl :fyyy 0.2169 0.5306 -4.1222 -1.2210 0.0811
22 Cl :fyzz 0.0000 -1.6630 -4.0151 -1.6038 1.4607
23 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
24 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0052 0.0058 0.0105 -0.0805 0.0000 0.0058 -0.0870
2 H :dxy -0.0479 -0.2221 -0.3300 2.6993 0.0000 0.1166 -0.5591
3 H :fxyz -0.0051 -0.0277 -0.0268 0.2736 0.0000 0.0307 -0.0795
4 Cl :dxy 0.1427 -0.9042 0.0724 -0.2581 0.0000 -0.3646 -0.0084
5 Cl :dxy 0.1076 1.6535 -0.0485 -0.6027 -0.0000 -2.5288 0.0757
6 Cl :dxy 0.9777 1.0512 -0.0273 -0.3433 0.0000 -0.6133 0.0106
7 Cl :fxyz -0.0071 -0.0178 0.0615 0.2771 0.0000 0.0758 0.9543
8 Cl :fxyz -0.0415 -0.1696 -1.2264 1.3541 -0.0000 0.0282 -0.8714
9 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 -0.2887 0.4510 -0.0345
10 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 0.2887 0.4510 -0.0345
11 Cl :g500 -0.0029 -0.2590 0.0901 -0.3213 0.0000 0.2604 0.4889
Orbital 8 9 10
1 H :dxy 0.1211 -0.5338 0.1503
2 H :dxy 2.3294 2.2580 0.3639
3 H :fxyz 0.3860 1.5620 0.2456
4 Cl :dxy 0.0745 0.4428 -7.3323
5 Cl :dxy -0.8218 -4.2011 25.2033
6 Cl :dxy -0.1482 -0.1326 -0.3503
7 Cl :fxyz 1.1434 0.9123 0.2568
8 Cl :fxyz 0.7642 0.7078 0.1144
9 Cl :g500 0.0821 0.3464 -2.5801
10 Cl :g500 0.0821 0.3464 -2.5801
11 Cl :g500 -1.0941 -0.0277 -2.7207
Total CPU time used in SIRIUS : 1.77 seconds
Total wall time used in SIRIUS : 0.52 seconds
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8006
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5797
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0628
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0309
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0309
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -459.5573191799927599
Iter. 1: Coupled cluster CC2 energy : -459.5572974345317903
Iter. 2: Coupled cluster CC2 energy : -459.5578028373573716
Iter. 3: Coupled cluster CC2 energy : -459.5578672784897662
Iter. 4: Coupled cluster CC2 energy : -459.5578620087136983
Iter. 5: Coupled cluster CC2 energy : -459.5578618101283155
Iter. 6: Coupled cluster CC2 energy : -459.5578620110761108
Iter. 7: Coupled cluster CC2 energy : -459.5578619998096883
Iter. 8: Coupled cluster CC2 energy : -459.5578619984992770
CC2 energy converged to within 0.10D-07 is -459.557861998499
Final 2-norm of the CC vector function: 4.64879629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total MP2 energy: -459.5573191800
Total CC2 energy: -459.5578619985
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5256281904 14.3030706413
2 0.5676644089 15.4469343327
3 0.5743608241 15.6291530599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.032233808073101
@@ 1 2 -458.990197589605145
@@ 1 3 -458.983501174394121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6962 %
Double Excitation Contribution : 2.3038 %
||T1||/||T2|| : 6.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.693727 |
| 3 3 | 1 1 | 110 | | 0.693727 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047649 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0193 %
Double Excitation Contribution : 2.9807 %
||T1||/||T2|| : 5.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.490178 |
| 1 1 | 2 2 | 45 | | -0.213101 |
| 2 2 | 1 1 | 87 | | 0.570002 |
| 3 3 | 1 1 | 110 | | 0.570002 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.041763 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.064636 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.041763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6546 %
Double Excitation Contribution : 4.3454 %
||T1||/||T2|| : 4.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.831819 |
| 2 2 | 1 1 | 87 | | 0.327333 |
| 3 3 | 1 1 | 110 | | 0.327333 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052171 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195606
Printed all double excitations greater than 0.041691
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4922492720 13.3947840668
2 0.5135819184 13.9752749038
3 0.5251135440 14.2890663998
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.065612726524989
@@ 1 2 -459.044280080138776
@@ 1 3 -459.032748454492719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4330 %
Double Excitation Contribution (+/-): 0.2304 % / 0.3366 %
||T1||/||T2|| : 13.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.667017 |
| 3 3 | 1 1 | 110 | | 0.667017 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2564 %
Double Excitation Contribution (+/-): 0.1820 % / 0.5616 %
||T1||/||T2|| : 11.5536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.692572 |
| 3 3 | 1 1 | 110 | | -0.692572 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4824 %
Double Excitation Contribution (+/-): 0.1524 % / 0.3652 %
||T1||/||T2|| : 13.8634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.661337 |
| 3 3 | 2 1 | 111 | | -0.661337 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003140 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004628 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003421 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003277 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004587 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.005830 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.003192 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.004508 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.003365 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.002970 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003000 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006320 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003252 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | -0.002976 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.002900 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003800 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003027 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003736 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003987 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003343 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004314 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (+) 3875 | -0.002997 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003224 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004316 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003535 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.003985 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (-) 3879 | 0.002910 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003273 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | 0.003005 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003046 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003140 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004628 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003421 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003277 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004587 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.005830 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.003192 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.004508 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.003365 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.002970 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003000 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006320 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003252 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | -0.002976 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.002900 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003800 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003027 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003736 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003987 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003343 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004314 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (+) 6152 | 0.002997 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003224 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004316 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003535 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.003985 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (-) 6156 | 0.002910 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003273 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | -0.003005 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003046 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009833 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | 0.002927 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003294 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004928 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007475 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004550 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007144 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004735 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.003009 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004550 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007144 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006830 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003337 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003914 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004492 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006830 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003337 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003914 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003663 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004735 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.003009 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003663 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004492 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009833 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | 0.002927 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003294 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004928 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003686 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004023 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004383 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003157 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004591 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.010489 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.003014 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005011 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007612 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003301 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004523 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.006632 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.003260 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004587 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.010489 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005011 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.002997 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007612 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004523 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.003005 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006632 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003647 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.002899 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010012 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.002899 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003244 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.010012 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003244 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003647 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003686 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004023 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004383 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004587 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.010489 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005011 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.002997 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007612 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004523 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.003005 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006632 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003157 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004591 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.010489 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.003014 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005011 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007612 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003301 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004523 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.006632 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.003260 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003647 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002878
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794584337 10.3255892311
2 0.4565335830 12.4229107306
3 0.5161195742 14.0443280316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.178403564801442
@@ 2 2 -459.101328415540536
@@ 2 3 -459.041742424309177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0183 %
Double Excitation Contribution : 2.9817 %
||T1||/||T2|| : 5.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.962827 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077192 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3499 %
Double Excitation Contribution : 2.6501 %
||T1||/||T2|| : 6.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.870225 |
| 1 2 | 3 1 | 49 | | -0.373898 |
| 1 2 | 5 1 | 51 | | 0.197824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.043775 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.046300 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.054852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2292 %
Double Excitation Contribution : 2.7708 %
||T1||/||T2|| : 5.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.430244 |
| 1 2 | 3 1 | 49 | | 0.837855 |
| 1 2 | 5 1 | 51 | | -0.209132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.051473 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.034450 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.039305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3687654733 10.0346189768
2 0.4251260695 11.5682688152
3 0.4998309284 13.6010914314
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.189096525217906
@@ 2 2 -459.132735928985539
@@ 2 3 -459.058031070148672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6243 %
||T1||/||T2|| : 10.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.948084 |
| 1 2 | 3 1 | 49 | | -0.267959 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.029477 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.021103 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4935 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.736606 |
| 1 2 | 3 1 | 49 | | -0.531225 |
| 1 2 | 5 1 | 51 | | 0.307401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.016734 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1679 %
Double Excitation Contribution (+/-): 0.2175 % / 0.6146 %
||T1||/||T2|| : 10.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.634464 |
| 1 2 | 3 1 | 49 | | 0.710102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.018627 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021135 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3794584337 10.3255892311
2 0.4565335830 12.4229107306
3 0.5161195742 14.0443280316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.178403564801386
@@ 3 2 -459.101328415540650
@@ 3 3 -459.041742424308836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0183 %
Double Excitation Contribution : 2.9817 %
||T1||/||T2|| : 5.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.962827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057764 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3499 %
Double Excitation Contribution : 2.6501 %
||T1||/||T2|| : 6.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.870225 |
| 1 3 | 3 1 | 60 | | -0.373898 |
| 1 3 | 5 1 | 62 | | 0.197824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.046300 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.043775 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.054852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2292 %
Double Excitation Contribution : 2.7708 %
||T1||/||T2|| : 5.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.430244 |
| 1 3 | 3 1 | 60 | | 0.837855 |
| 1 3 | 5 1 | 62 | | -0.209132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.039305 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.034450 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.051473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3687654733 10.0346189768
2 0.4251260695 11.5682688152
3 0.4998309284 13.6010914314
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.189096525217849
@@ 3 2 -459.132735928985710
@@ 3 3 -459.058031070148616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6243 %
||T1||/||T2|| : 10.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.948084 |
| 1 3 | 3 1 | 60 | | -0.267959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027828 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.029477 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.021103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4935 %
||T1||/||T2|| : 12.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.736606 |
| 1 3 | 3 1 | 60 | | -0.531225 |
| 1 3 | 5 1 | 62 | | 0.307401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.016734 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.020765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1679 %
Double Excitation Contribution (+/-): 0.2175 % / 0.6146 %
||T1||/||T2|| : 10.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.634464 |
| 1 3 | 3 1 | 60 | | 0.710102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021135 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024106 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018244
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5256283419 14.3030747639
2 0.5292015404 14.4003064394
3 0.5862128865 15.9516640836
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.032233656569190
@@ 4 2 -459.028660458133118
@@ 4 3 -458.971649111992690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1971 %
Double Excitation Contribution : 2.8029 %
||T1||/||T2|| : 5.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691951 |
| 3 2 | 1 1 | 23 | | 0.691954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044763 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050285 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044763 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3382 %
Double Excitation Contribution : 2.6618 %
||T1||/||T2|| : 6.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690688 |
| 3 2 | 1 1 | 23 | | -0.690685 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042046 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042046 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042047 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6955 %
Double Excitation Contribution : 2.3045 %
||T1||/||T2|| : 6.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.691467 |
| 3 2 | 2 1 | 24 | | -0.691441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007210 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007210 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009326 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008752 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009327 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008753 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008289 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.023025 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.011727 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010943 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008446 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.011648 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019099 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008039 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.009471 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.013867 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.023025 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010943 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019099 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.009471 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.013868 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.023025 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019101 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010944 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.009471 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.013868 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008447 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008289 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.011649 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.023025 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019101 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.011727 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008040 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010944 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.009471 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.013868 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.006311 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008731 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.012868 |
| 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | -0.006221 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.006312 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008733 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | 0.006221 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.006312 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008732 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.012868 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007806 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.012868 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | 0.006221 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007806 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007634 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007634 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007806 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007806 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.006312 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008734 |
| 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | 0.006221 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007634 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.012869 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007634 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011890 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007080 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.010223 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007636 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.012774 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009266 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008069 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.009436 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016356 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008003 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011408 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009159 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013028 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008195 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007336 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011891 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007080 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011509 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.007609 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011508 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008954 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.007608 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013028 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007321 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011508 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.007608 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011891 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.010705 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.006559 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007080 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.021330 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.011025 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011357 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013028 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010779 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010022 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008122 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013028 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011798 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008954 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.007609 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011798 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011891 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.010705 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.006559 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007080 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.012775 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009266 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013029 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016357 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011408 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009160 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013029 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007322 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.010224 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011509 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.021331 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.011025 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011357 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013029 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007637 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008069 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.009436 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010779 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008003 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010022 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008122 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013028 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008195 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197682
Printed all double excitations greater than 0.006072
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5135821721 13.9752818092
2 0.5303994387 14.4329029124
3 0.5581261873 15.1873861200
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.044279826368438
@@ 4 2 -459.027462559756202
@@ 4 3 -458.999735811209121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2564 %
Double Excitation Contribution (+/-): 0.1820 % / 0.5616 %
||T1||/||T2|| : 11.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.692570 |
| 3 2 | 1 1 | 23 | | 0.692571 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019367 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1442 %
Double Excitation Contribution (+/-): 0.1926 % / 0.6633 %
||T1||/||T2|| : 10.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.697985 |
| 3 2 | 1 1 | 23 | | -0.697981 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024082 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4674 %
Double Excitation Contribution (+/-): 0.1191 % / 0.4134 %
||T1||/||T2|| : 13.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689937 |
| 3 2 | 2 1 | 24 | | 0.689918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003652 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003652 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004581 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004276 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004582 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004276 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003048 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004290 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006212 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002990 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004002 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005201 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003395 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003364 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004206 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.010708 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005250 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003308 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004192 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008099 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004473 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006128 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004206 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.010708 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004192 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008100 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005250 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004473 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006128 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003048 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004290 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006213 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005201 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002990 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003395 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004003 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003364 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003308 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003245 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005013 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.004801 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003414 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.004633 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003033 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004197 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003414 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.004759 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.004632 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.006198 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003806 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006355 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.006198 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004766 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003033 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003806 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004045 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003225 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003817 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003595 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003594 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003817 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.004802 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003245 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005014 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003102 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004862 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004971 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006098 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004116 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003663 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004490 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003300 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003822 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (+) 13216 | 0.002955 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004527 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006387 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003282 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003827 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005609 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004507 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003137 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003985 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003561 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005602 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003603 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003366 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005615 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004374 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003728 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.006402 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003383 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003379 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003380 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.002930 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005267 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005841 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005230 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003204 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003495 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010655 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.003931 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005239 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.004377 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004949 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003989 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003256 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004529 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004373 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003728 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003384 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004530 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003102 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.002930 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005267 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.005841 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005230 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003204 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003495 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005602 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006099 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004489 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.006402 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004116 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006387 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003663 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003604 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005609 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004508 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003380 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003379 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004863 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004971 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003366 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.005615 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010656 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.003931 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005239 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.004377 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003300 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003822 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (+) 16252 | 0.002955 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004527 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004949 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003282 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003827 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003989 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003256 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003137 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003985 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.002919
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -459.5578619984992770
Iter. 1: Coupled cluster CCSD energy : -459.5716710128715476
Iter. 2: Coupled cluster CCSD energy : -459.5756893896682982
Iter. 3: Coupled cluster CCSD energy : -459.5756892378680050
Iter. 4: Coupled cluster CCSD energy : -459.5756727954474172
Iter. 5: Coupled cluster CCSD energy : -459.5756718583726865
Iter. 6: Coupled cluster CCSD energy : -459.5756717961200479
Iter. 7: Coupled cluster CCSD energy : -459.5756722287280809
Iter. 8: Coupled cluster CCSD energy : -459.5756722143187289
Iter. 9: Coupled cluster CCSD energy : -459.5756722098103637
CCSD energy converged to within 0.10D-07 is -459.575672209810
Final 2-norm of the CC vector function: 3.47841247D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.5578619985
Total CCSD energy: -459.5756722098
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5226003788 14.2206796966
2 0.5641464116 15.3512047561
3 0.5689633188 15.4822794706
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.053071830981082
@@ 1 2 -459.011525798231503
@@ 1 3 -459.006708890962102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7929 %
Double Excitation Contribution : 3.2071 %
||T1||/||T2|| : 5.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.690239 |
| 3 3 | 1 1 | 110 | | 0.690239 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053926 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0359 %
Double Excitation Contribution : 4.9641 %
||T1||/||T2|| : 4.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.785650 |
| 2 2 | 1 1 | 87 | | 0.356149 |
| 3 3 | 1 1 | 110 | | 0.356149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.047703 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.052823 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.046992 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.052823 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.046992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7250 %
Double Excitation Contribution : 5.2750 %
||T1||/||T2|| : 4.2376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.536629 |
| 1 1 | 2 2 | 45 | | -0.240916 |
| 2 2 | 1 1 | 87 | | 0.539307 |
| 3 3 | 1 1 | 110 | | 0.539307 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.060925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194654
Printed all double excitations greater than 0.045935
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4910945049 13.3633612553
2 0.5115802351 13.9208063309
3 0.5222135650 14.2101539581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.084577704943342
@@ 1 2 -459.064091974731809
@@ 1 3 -459.053458644764589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2823 %
Double Excitation Contribution (+/-): 0.2720 % / 0.4457 %
||T1||/||T2|| : 11.7613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664077 |
| 3 3 | 1 1 | 110 | | 0.664077 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0566 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7736 %
||T1||/||T2|| : 10.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.690841 |
| 3 3 | 1 1 | 110 | | -0.690841 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.1676 % / 0.5549 %
||T1||/||T2|| : 11.7222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.657344 |
| 3 3 | 2 1 | 111 | | -0.657344 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003859 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003431 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004284 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004760 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004225 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004376 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007323 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004004 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.005246 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.004246 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.003754 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007742 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003402 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003565 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.005745 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003993 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004783 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.003967 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003590 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005388 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003690 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003677 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005151 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004148 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.004929 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003519 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003859 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003431 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004284 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004760 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004225 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004376 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007323 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004004 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.005246 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.004246 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.003754 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007742 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003402 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003565 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.005745 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003993 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004783 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.003967 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003590 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005388 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003690 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003677 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005151 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004148 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.004929 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003519 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012827 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005953 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008566 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005722 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008138 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004590 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005722 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008138 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007444 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003421 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004156 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004896 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007444 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003421 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004156 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003784 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004590 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003784 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004896 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012827 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005953 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003775 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003911 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005249 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004093 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005462 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.012852 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004024 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006670 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010514 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.003828 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006086 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008136 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004133 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004376 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.012852 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006670 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010514 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006086 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008136 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003801 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010545 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003532 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.010545 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003532 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003801 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003775 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003911 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005249 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004376 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.012852 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006670 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010514 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006086 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008136 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004093 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005462 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.012852 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004024 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006670 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010514 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.003828 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006086 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008136 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004133 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003801 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003400
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3784986261 10.2994715383
2 0.4535901399 12.3428155699
3 0.5128305862 13.9548301150
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.197173583691949
@@ 2 2 -459.122082069940006
@@ 2 3 -459.062841623635848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3012 %
Double Excitation Contribution : 3.6988 %
||T1||/||T2|| : 5.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.957129 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.082034 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | 0.038959 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3574 %
Double Excitation Contribution : 3.6426 %
||T1||/||T2|| : 5.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.858121 |
| 1 2 | 3 1 | 49 | | -0.381748 |
| 1 2 | 5 1 | 51 | | 0.204525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.043989 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050061 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1677 %
Double Excitation Contribution : 3.8323 %
||T1||/||T2|| : 5.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.440823 |
| 1 2 | 3 1 | 49 | | 0.823787 |
| 1 2 | 5 1 | 51 | | -0.210846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059308 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.042653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039153
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3676180570 10.0033961905
2 0.4228301466 11.5057935740
3 0.4975674264 13.5394984109
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.208054152848206
@@ 2 2 -459.152842063237188
@@ 2 3 -459.078104783383765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9798 %
Double Excitation Contribution (+/-): 0.2206 % / 0.7996 %
||T1||/||T2|| : 9.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.944110 |
| 1 2 | 3 1 | 49 | | -0.277374 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031798 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020244 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1411 %
Double Excitation Contribution (+/-): 0.1603 % / 0.6986 %
||T1||/||T2|| : 10.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.731462 |
| 1 2 | 3 1 | 49 | | -0.530830 |
| 1 2 | 5 1 | 51 | | 0.312259 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9552 %
Double Excitation Contribution (+/-): 0.2101 % / 0.8346 %
||T1||/||T2|| : 9.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.636852 |
| 1 2 | 3 1 | 49 | | 0.704682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022319 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020443
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3784986261 10.2994715382
2 0.4535901399 12.3428155699
3 0.5128305862 13.9548301150
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.197173583692006
@@ 3 2 -459.122082069939950
@@ 3 3 -459.062841623636359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3012 %
Double Excitation Contribution : 3.6988 %
||T1||/||T2|| : 5.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.957129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057629 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.082034 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | 0.038959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3574 %
Double Excitation Contribution : 3.6426 %
||T1||/||T2|| : 5.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.858121 |
| 1 3 | 3 1 | 60 | | -0.381748 |
| 1 3 | 5 1 | 62 | | 0.204525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050061 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.043989 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1677 %
Double Excitation Contribution : 3.8323 %
||T1||/||T2|| : 5.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.440823 |
| 1 3 | 3 1 | 60 | | 0.823787 |
| 1 3 | 5 1 | 62 | | -0.210846 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.042653 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039153
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3676180570 10.0033961905
2 0.4228301466 11.5057935739
3 0.4975674264 13.5394984108
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.208054152848320
@@ 3 2 -459.152842063238268
@@ 3 3 -459.078104783384447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9798 %
Double Excitation Contribution (+/-): 0.2206 % / 0.7996 %
||T1||/||T2|| : 9.8500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.944110 |
| 1 3 | 3 1 | 60 | | -0.277374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028801 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031798 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1411 %
Double Excitation Contribution (+/-): 0.1603 % / 0.6986 %
||T1||/||T2|| : 10.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.731462 |
| 1 3 | 3 1 | 60 | | -0.530830 |
| 1 3 | 5 1 | 62 | | 0.312259 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9552 %
Double Excitation Contribution (+/-): 0.2101 % / 0.8346 %
||T1||/||T2|| : 9.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.636852 |
| 1 3 | 3 1 | 60 | | 0.704682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022319 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020443
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5226001810 14.2206743147
2 0.5262192893 14.3191552607
3 0.5801467581 15.7865963320
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.053072028762585
@@ 4 2 -459.049452920478302
@@ 4 3 -458.995525451741457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1537 %
Double Excitation Contribution : 3.8463 %
||T1||/||T2|| : 4.9999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687955 |
| 3 2 | 1 1 | 23 | | 0.687955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049190 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058305 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049190 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3585 %
Double Excitation Contribution : 3.6415 %
||T1||/||T2|| : 5.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.686391 |
| 3 2 | 1 1 | 23 | | -0.686391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046223 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046223 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046223 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196325
Printed all double excitations greater than 0.038165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3705 %
Double Excitation Contribution : 3.6295 %
||T1||/||T2|| : 5.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.686067 |
| 3 2 | 2 1 | 24 | | -0.686042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008637 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010122 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008638 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010122 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010019 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027731 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015461 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008208 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014475 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011548 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015298 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025825 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.012468 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.012853 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.016604 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027731 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014475 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025825 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.012853 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016604 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027732 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025825 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014475 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.012853 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016604 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011549 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010019 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015298 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027732 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025826 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015462 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.012468 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008208 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014475 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.012853 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.016604 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.008419 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.012896 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.014952 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.008420 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.012896 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.008420 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.012896 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.014952 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007874 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.014952 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007875 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009051 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009050 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007875 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007874 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.008420 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.012896 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009051 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.014952 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009051 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017363 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010676 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013419 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011483 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013700 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009322 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008391 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.010562 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018604 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011639 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009558 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018358 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008849 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008090 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017363 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010676 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019336 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009353 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009630 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019335 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.009568 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011268 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009353 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009630 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018358 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019336 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009353 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009630 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010300 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017363 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014384 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008580 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010676 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.029458 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015397 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014010 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018358 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010260 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008269 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008258 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018358 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013373 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011269 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009354 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009630 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013374 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017364 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014385 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008580 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010676 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013701 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009322 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018358 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018605 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011639 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009558 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018358 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010300 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013420 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019336 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.009568 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.029459 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015398 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014011 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018358 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011484 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008391 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.010562 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010261 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008269 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008258 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018358 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008849 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.007621
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5115806682 13.9208181173
2 0.5268977632 14.3376174731
3 0.5544039921 15.0861000369
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.064091541593029
@@ 4 2 -459.048774446635093
@@ 4 3 -459.021268217698889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0567 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7735 %
||T1||/||T2|| : 10.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690840 |
| 3 2 | 1 1 | 23 | | 0.690840 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021874 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8753 %
Double Excitation Contribution (+/-): 0.1845 % / 0.9402 %
||T1||/||T2|| : 9.3762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696796 |
| 3 2 | 1 1 | 23 | | -0.696796 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028019 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2244 %
Double Excitation Contribution (+/-): 0.1246 % / 0.6510 %
||T1||/||T2|| : 11.3104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.688524 |
| 3 2 | 2 1 | 24 | | 0.688512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003851 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003851 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004742 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005205 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004742 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003546 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005205 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003546 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003902 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004904 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.006813 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004046 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004910 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.005578 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003617 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.003996 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.013878 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007280 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003945 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004584 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.012075 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006380 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007828 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.003996 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.013878 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004584 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.012075 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007280 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006380 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007828 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003902 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004904 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.006813 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.005578 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004046 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003618 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004910 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003946 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005491 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005025 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.004830 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.006964 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004388 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.004830 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.003978 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.005452 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.006964 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.007590 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004157 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006219 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.007590 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005108 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004157 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004255 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004670 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003691 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003691 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004670 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005025 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005491 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006495 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005307 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003748 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007132 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004455 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003574 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004753 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004257 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005358 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006967 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003833 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005892 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004903 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004667 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004178 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004737 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003659 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003656 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.003978 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.009926 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.004844 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005606 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004739 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005005 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009306 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003826 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005411 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008951 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007269 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004312 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005399 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014712 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005261 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006630 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.005924 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005103 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003724 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004859 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005606 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004739 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005005 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004859 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003659 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005411 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008951 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007269 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004312 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005400 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004737 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007132 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003574 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004753 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009306 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004455 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006967 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003656 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005892 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004903 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003826 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006495 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005307 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.003978 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.009926 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004844 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014712 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005261 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006630 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.005924 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003748 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004257 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005358 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005104 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003833 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003724 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004667 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.003523
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -459.5756722098103637
Iter. 1: Coupled cluster CC3 energy : -459.5840648036529501
Iter. 2: Coupled cluster CC3 energy : -459.5845342551110662
Iter. 3: Coupled cluster CC3 energy : -459.5846344891301669
Iter. 4: Coupled cluster CC3 energy : -459.5846358971673453
Iter. 5: Coupled cluster CC3 energy : -459.5846341404439954
Iter. 6: Coupled cluster CC3 energy : -459.5846344342004954
Iter. 7: Coupled cluster CC3 energy : -459.5846345029390250
Iter. 8: Coupled cluster CC3 energy : -459.5846345082166522
CC3 energy converged to within 0.10D-07 is -459.584634508217
Final 2-norm of the CC vector function: 4.78309752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.5756722098
Total CC3 energy: -459.5846345082
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.568963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207515717 14.1703710963
2 0.5611420100 15.2694508307
3 0.5653476586 15.3838923516
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.063882936486550
@@ 1 2 -459.023492498208384
@@ 1 3 -459.019286849571017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2611 %
Double Excitation Contribution : 3.7389 %
||T1||/||T2|| : 5.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688422 |
| 3 3 | 1 1 | 110 | | 0.688422 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059858 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7156 %
Double Excitation Contribution : 6.2844 %
||T1||/||T2|| : 3.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.800422 |
| 2 2 | 1 1 | 87 | | 0.334019 |
| 3 3 | 1 1 | 110 | | 0.334019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055989 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064615 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055516 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064615 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5778 %
Double Excitation Contribution : 6.4222 %
||T1||/||T2|| : 3.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.472170 |
| 1 1 | 2 2 | 45 | | -0.244144 |
| 2 2 | 1 1 | 87 | | 0.563475 |
| 3 3 | 1 1 | 110 | | 0.563475 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.076599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193471
Printed all double excitations greater than 0.050684
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.565348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520753 14.170414
2 0.561143 15.269480
3 0.565348 15.383914
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.019286069428063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2611 %
Double Excitation Contribution : 3.7389 %
||T1||/||T2|| : 5.0741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688422 |
| 3 3 | 1 1 | 110 | | 0.688422 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059858 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7160 %
Double Excitation Contribution : 6.2840 %
||T1||/||T2|| : 3.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.800363 |
| 2 2 | 1 1 | 87 | | 0.334089 |
| 3 3 | 1 1 | 110 | | 0.334089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055985 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064612 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055512 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064612 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.193614
Printed all double excitations greater than 0.050136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5770 %
Double Excitation Contribution : 6.4230 %
||T1||/||T2|| : 3.8169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.472366 |
| 1 1 | 2 2 | 45 | | -0.244110 |
| 2 2 | 1 1 | 87 | | 0.563395 |
| 3 3 | 1 1 | 110 | | 0.563395 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.076588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193470
Printed all double excitations greater than 0.050687
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520760 14.170610
2 0.561152 15.269727
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.023482361430410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2627 %
Double Excitation Contribution : 3.7373 %
||T1||/||T2|| : 5.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688428 |
| 3 3 | 1 1 | 110 | | 0.688428 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059839 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7197 %
Double Excitation Contribution : 6.2803 %
||T1||/||T2|| : 3.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.800387 |
| 2 2 | 1 1 | 87 | | 0.334089 |
| 3 3 | 1 1 | 110 | | 0.334089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055964 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.064572 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.055494 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.064572 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.055494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050121
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520807 14.171892
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.063827030186133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2709 %
Double Excitation Contribution : 3.7291 %
||T1||/||T2|| : 5.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.688460 |
| 3 3 | 1 1 | 110 | | 0.688460 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059736 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038622
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4905244404 13.3478490133
2 0.5102101486 13.8835243819
3 0.5219853140 14.2039429315
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.094110067774352
@@ 1 2 -459.074424359597970
@@ 1 3 -459.062649194205392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1595 %
Double Excitation Contribution (+/-): 0.3387 % / 0.5018 %
||T1||/||T2|| : 10.8616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664820 |
| 3 3 | 1 1 | 110 | | 0.664820 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8750 %
Double Excitation Contribution (+/-): 0.2031 % / 0.9218 %
||T1||/||T2|| : 9.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.690759 |
| 3 3 | 1 1 | 110 | | -0.690759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1913 % / 0.6288 %
||T1||/||T2|| : 10.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.656593 |
| 3 3 | 2 1 | 111 | | -0.656593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004015 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003640 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004097 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003777 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004712 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005298 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004440 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004676 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007865 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004200 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006617 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.005223 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.004254 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003759 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008866 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003641 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004198 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003804 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006404 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004354 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005138 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.004147 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003762 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005558 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003889 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003948 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005496 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004289 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005381 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003707 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004097 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003777 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004712 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005298 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004440 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004676 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007865 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004200 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006617 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.005223 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.004254 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003759 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008866 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003641 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004198 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003804 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006404 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004354 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005138 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.004147 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003762 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005558 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003889 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003948 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005496 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004289 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005381 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003707 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014092 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006230 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009665 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006733 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009316 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004811 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006733 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009316 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008084 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003727 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004468 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005110 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008084 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003727 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004468 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003953 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004811 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003953 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005110 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014092 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006230 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003837 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004076 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005395 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004347 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005941 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013713 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004221 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006904 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003722 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011390 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004101 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006312 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008447 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004262 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004676 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013713 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006904 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011390 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006312 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008447 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003899 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011098 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003625 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.011098 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003625 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003899 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003837 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004076 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005395 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004676 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013713 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006904 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011390 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006312 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008447 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004347 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005941 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013713 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004221 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006904 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003722 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011390 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004101 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006312 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008447 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004262 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003899 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.003623
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490524 13.347848
2 0.510210 13.883523
3 0.521985 14.203944
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.062649159462978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1595 %
Double Excitation Contribution (+/-): 0.3387 % / 0.5018 %
||T1||/||T2|| : 10.8616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664820 |
| 3 3 | 1 1 | 110 | | 0.664820 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8750 %
Double Excitation Contribution (+/-): 0.2031 % / 0.9218 %
||T1||/||T2|| : 9.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.690759 |
| 3 3 | 1 1 | 110 | | -0.690759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1798 %
Double Excitation Contribution (+/-): 0.1913 % / 0.6288 %
||T1||/||T2|| : 10.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.656593 |
| 3 3 | 2 1 | 111 | | -0.656593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.004015 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003640 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004097 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003777 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004712 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005298 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004440 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004676 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.007865 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.004200 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006617 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.005223 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | -0.004254 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003759 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008866 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003641 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004198 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003804 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006404 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004354 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.005138 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.004147 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003762 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005558 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | 0.003889 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003948 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.005496 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004289 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005381 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003707 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004097 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003777 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004712 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005298 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004440 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004676 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.007865 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.004200 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006617 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.005223 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | -0.004254 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003759 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008866 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003641 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004198 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003804 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006404 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004354 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.005138 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.004147 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003762 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005558 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | 0.003889 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | -0.003948 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.005496 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004289 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005381 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003707 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014092 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006230 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009665 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006733 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009316 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004811 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006733 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009316 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.008084 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003727 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004468 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005110 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.008084 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003727 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004468 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003953 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004811 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003953 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005110 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014092 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006230 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003837 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004076 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005395 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004347 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005941 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013713 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.004221 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006904 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003722 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011390 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | 0.004101 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006312 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.008447 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | 0.004262 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004676 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013713 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006904 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011390 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006312 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.008447 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | 0.003899 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.011098 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003625 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.011098 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | -0.003625 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003899 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003837 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004076 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005395 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004676 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013713 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006904 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011390 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006312 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.008447 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004347 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005941 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013713 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.004221 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006904 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003722 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011390 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | 0.004101 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006312 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.008447 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | 0.004262 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003899 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | 0.003899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.003623
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490522 13.347781
2 0.510207 13.883436
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.074427599783462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1595 %
Double Excitation Contribution (+/-): 0.3387 % / 0.5018 %
||T1||/||T2|| : 10.8616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664820 |
| 3 3 | 1 1 | 110 | | 0.664820 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8750 %
Double Excitation Contribution (+/-): 0.2031 % / 0.9218 %
||T1||/||T2|| : 9.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.690759 |
| 3 3 | 1 1 | 110 | | -0.690759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021213
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490543 13.348356
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.094091446852929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1609 %
Double Excitation Contribution (+/-): 0.3379 % / 0.5012 %
||T1||/||T2|| : 10.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664829 |
| 3 3 | 1 1 | 110 | | 0.664829 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018321
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.512831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763597572 10.2412699548
2 0.4518887112 12.2965173402
3 0.5110158156 13.9054476970
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.208274751000772
@@ 2 2 -459.132745797032044
@@ 2 3 -459.073618692568743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5411 %
Double Excitation Contribution : 4.4589 %
||T1||/||T2|| : 4.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.953483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093292 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7666 %
Double Excitation Contribution : 4.2334 %
||T1||/||T2|| : 4.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.859183 |
| 1 2 | 3 1 | 49 | | -0.375279 |
| 1 2 | 5 1 | 51 | | 0.201426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052392 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.057000 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5230 %
Double Excitation Contribution : 4.4770 %
||T1||/||T2|| : 4.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.431688 |
| 1 2 | 3 1 | 49 | | 0.824490 |
| 1 2 | 5 1 | 51 | | -0.210931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066316 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042318
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376360 10.241289
2 0.451890 12.296551
3 0.511017 13.905478
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.073617593838208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5411 %
Double Excitation Contribution : 4.4589 %
||T1||/||T2|| : 4.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.953483 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093292 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7666 %
Double Excitation Contribution : 4.2334 %
||T1||/||T2|| : 4.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.859185 |
| 1 2 | 3 1 | 49 | | -0.375276 |
| 1 2 | 5 1 | 51 | | 0.201425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052392 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.057000 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5230 %
Double Excitation Contribution : 4.4770 %
||T1||/||T2|| : 4.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.431681 |
| 1 2 | 3 1 | 49 | | 0.824493 |
| 1 2 | 5 1 | 51 | | -0.210932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066316 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.047291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042318
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376422 10.242970
2 0.451956 12.298341
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.132678781268112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5617 %
Double Excitation Contribution : 4.4383 %
||T1||/||T2|| : 4.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.953594 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092950 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7806 %
Double Excitation Contribution : 4.2194 %
||T1||/||T2|| : 4.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.859279 |
| 1 2 | 3 1 | 49 | | -0.375271 |
| 1 2 | 5 1 | 51 | | 0.201390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.052163 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.056825 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041083
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376498 10.245038
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.208136277094525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5856 %
Double Excitation Contribution : 4.4144 %
||T1||/||T2|| : 4.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.953721 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092554 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042021
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.497567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3660870818 9.9617362359
2 0.4220696715 11.4850999953
3 0.4961127221 13.4999138922
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.218547426461953
@@ 2 2 -459.162564836688944
@@ 2 3 -459.088521786127330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.2797 % / 0.9634 %
||T1||/||T2|| : 8.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.944369 |
| 1 2 | 3 1 | 49 | | -0.273143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036388 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024800 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8095 %
||T1||/||T2|| : 9.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.736759 |
| 1 2 | 3 1 | 49 | | -0.527574 |
| 1 2 | 5 1 | 51 | | 0.309078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020701 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7415 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9947 %
||T1||/||T2|| : 8.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.630979 |
| 1 2 | 3 1 | 49 | | 0.708434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.022666 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026210 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366086 9.961708
2 0.422070 11.485096
3 0.496112 13.499893
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.088522562579954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.2797 % / 0.9634 %
||T1||/||T2|| : 8.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.944371 |
| 1 2 | 3 1 | 49 | | -0.273138 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036388 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024800 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8095 %
||T1||/||T2|| : 9.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.736763 |
| 1 2 | 3 1 | 49 | | -0.527573 |
| 1 2 | 5 1 | 51 | | 0.309076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020701 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7415 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9947 %
||T1||/||T2|| : 8.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.630974 |
| 1 2 | 3 1 | 49 | | 0.708438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.022666 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026209 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366151 9.963466
2 0.422133 11.486824
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.162501490382397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7639 %
Double Excitation Contribution (+/-): 0.2778 % / 0.9583 %
||T1||/||T2|| : 8.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.944425 |
| 1 2 | 3 1 | 49 | | -0.273095 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036231 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024646 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.1919 % / 0.8067 %
||T1||/||T2|| : 9.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.736814 |
| 1 2 | 3 1 | 49 | | -0.527561 |
| 1 2 | 5 1 | 51 | | 0.309039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020612 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366199 9.964784
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.218435413603231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7693 %
Double Excitation Contribution (+/-): 0.2763 % / 0.9544 %
||T1||/||T2|| : 8.9583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.944458 |
| 1 2 | 3 1 | 49 | | -0.273081 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.036103 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024511 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.512831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3763597572 10.2412699548
2 0.4518887112 12.2965173402
3 0.5110158156 13.9054476970
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.208274751000943
@@ 3 2 -459.132745797031987
@@ 3 3 -459.073618692568743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5411 %
Double Excitation Contribution : 4.4589 %
||T1||/||T2|| : 4.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.953483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068949 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7666 %
Double Excitation Contribution : 4.2334 %
||T1||/||T2|| : 4.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.859183 |
| 1 3 | 3 1 | 60 | | -0.375279 |
| 1 3 | 5 1 | 62 | | 0.201426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.057000 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052392 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5230 %
Double Excitation Contribution : 4.4770 %
||T1||/||T2|| : 4.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.431688 |
| 1 3 | 3 1 | 60 | | 0.824490 |
| 1 3 | 5 1 | 62 | | -0.210931 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047291 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042318
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376360 10.241289
2 0.451890 12.296551
3 0.511017 13.905478
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.073617593838662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5411 %
Double Excitation Contribution : 4.4589 %
||T1||/||T2|| : 4.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.953483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068949 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7666 %
Double Excitation Contribution : 4.2334 %
||T1||/||T2|| : 4.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.859185 |
| 1 3 | 3 1 | 60 | | -0.375276 |
| 1 3 | 5 1 | 62 | | 0.201425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.057000 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052392 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195721
Printed all double excitations greater than 0.041150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5230 %
Double Excitation Contribution : 4.4770 %
||T1||/||T2|| : 4.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.431681 |
| 1 3 | 3 1 | 60 | | 0.824493 |
| 1 3 | 5 1 | 62 | | -0.210932 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.047291 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042318
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376422 10.242970
2 0.451956 12.298341
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.132678781268226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5617 %
Double Excitation Contribution : 4.4383 %
||T1||/||T2|| : 4.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.953594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068601 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7806 %
Double Excitation Contribution : 4.2194 %
||T1||/||T2|| : 4.7644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.859279 |
| 1 3 | 3 1 | 60 | | -0.375271 |
| 1 3 | 5 1 | 62 | | 0.201390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.056825 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.052163 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041083
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376498 10.245038
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.208136277094752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5856 %
Double Excitation Contribution : 4.4144 %
||T1||/||T2|| : 4.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.953721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068197 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042021
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.497567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3660870818 9.9617362359
2 0.4220696715 11.4850999953
3 0.4961127221 13.4999138922
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.218547426462123
@@ 3 2 -459.162564836689057
@@ 3 3 -459.088521786127728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.2797 % / 0.9634 %
||T1||/||T2|| : 8.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.944369 |
| 1 3 | 3 1 | 60 | | -0.273143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034378 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036388 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8095 %
||T1||/||T2|| : 9.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.736759 |
| 1 3 | 3 1 | 60 | | -0.527574 |
| 1 3 | 5 1 | 62 | | 0.309078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020701 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7415 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9947 %
||T1||/||T2|| : 8.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.630979 |
| 1 3 | 3 1 | 60 | | 0.708434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026210 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029739 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.022666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366086 9.961708
2 0.422070 11.485096
3 0.496112 13.499893
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.088522562580351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7569 %
Double Excitation Contribution (+/-): 0.2797 % / 0.9634 %
||T1||/||T2|| : 8.9131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.944371 |
| 1 3 | 3 1 | 60 | | -0.273138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034378 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036388 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9977 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8095 %
||T1||/||T2|| : 9.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.736763 |
| 1 3 | 3 1 | 60 | | -0.527573 |
| 1 3 | 5 1 | 62 | | 0.309076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020701 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7415 %
Double Excitation Contribution (+/-): 0.2638 % / 0.9947 %
||T1||/||T2|| : 8.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.630974 |
| 1 3 | 3 1 | 60 | | 0.708438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026209 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029739 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.022666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366151 9.963466
2 0.422133 11.486824
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.162501490382226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7639 %
Double Excitation Contribution (+/-): 0.2778 % / 0.9583 %
||T1||/||T2|| : 8.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.944425 |
| 1 3 | 3 1 | 60 | | -0.273095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034194 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036231 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0014 %
Double Excitation Contribution (+/-): 0.1919 % / 0.8067 %
||T1||/||T2|| : 9.9570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.736814 |
| 1 3 | 3 1 | 60 | | -0.527561 |
| 1 3 | 5 1 | 62 | | 0.309039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020612 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019986
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366199 9.964784
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.218435413603402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7693 %
Double Excitation Contribution (+/-): 0.2763 % / 0.9544 %
||T1||/||T2|| : 8.9583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.944458 |
| 1 3 | 3 1 | 60 | | -0.273081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034039 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.036103 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.580147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207387564 14.1700223731
2 0.5243703638 14.2688434366
3 0.5793256548 15.7642529764
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.063895751829875
@@ 4 2 -459.060264144457904
@@ 4 3 -459.005308853380029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4778 %
Double Excitation Contribution : 4.5222 %
||T1||/||T2|| : 4.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685615 |
| 3 2 | 1 1 | 23 | | 0.685615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056044 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063247 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056044 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6561 %
Double Excitation Contribution : 4.3439 %
||T1||/||T2|| : 4.6927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684134 |
| 3 2 | 1 1 | 23 | | -0.684134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053246 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053246 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053246 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9378 %
Double Excitation Contribution : 4.0622 %
||T1||/||T2|| : 4.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.684843 |
| 3 2 | 2 1 | 24 | | -0.684835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008996 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010331 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008996 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010332 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010775 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029342 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.016218 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008449 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014887 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012819 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016975 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027846 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013228 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013321 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017260 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029342 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014887 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027846 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013321 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017260 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029342 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027846 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014887 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013321 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017260 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012820 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010775 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016976 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029343 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027846 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.016218 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013228 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008449 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014887 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013322 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017260 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009638 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014271 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015966 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.009638 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014271 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.009638 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014271 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.015966 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008398 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.015967 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008398 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009334 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009334 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008398 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008398 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009638 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014271 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009334 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015967 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009334 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018363 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011057 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015150 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016137 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010088 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009131 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011341 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020146 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012269 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009961 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018926 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009178 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008396 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018363 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011057 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020924 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009766 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009965 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020923 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010050 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012149 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009766 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009965 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018926 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020924 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009766 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009965 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010326 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018362 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.015238 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008889 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011057 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.032586 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016409 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014710 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018926 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011102 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008607 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008504 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018926 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013983 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012149 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009766 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009965 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013984 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018363 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.015238 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008889 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011057 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016137 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010088 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018926 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020146 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012269 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009961 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018926 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010326 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015150 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020924 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010050 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.032586 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016409 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014710 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018926 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011786 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009132 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011341 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011102 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008607 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008504 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018926 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009178 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.008062
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520739 14.170039
2 0.524371 14.268856
3 0.579326 15.764271
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.005308206537961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4778 %
Double Excitation Contribution : 4.5222 %
||T1||/||T2|| : 4.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685615 |
| 3 2 | 1 1 | 23 | | 0.685615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056044 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063247 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056044 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6561 %
Double Excitation Contribution : 4.3439 %
||T1||/||T2|| : 4.6927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684134 |
| 3 2 | 1 1 | 23 | | -0.684134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053246 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053246 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053246 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9378 %
Double Excitation Contribution : 4.0622 %
||T1||/||T2|| : 4.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.684843 |
| 3 2 | 2 1 | 24 | | -0.684835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008996 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010331 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008996 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010332 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010775 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029342 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.016218 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | 0.008449 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014887 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012819 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.016975 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027846 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013228 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013321 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.017260 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029342 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014887 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027846 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013321 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017260 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029342 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027846 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014887 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013321 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017260 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012820 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010775 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.016976 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029343 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027846 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.016218 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013228 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | -0.008449 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014887 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013322 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.017260 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.009638 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014271 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015966 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.009638 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014271 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.009638 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014271 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | 6054 | 0.015967 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008398 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | 6450 | 0.015967 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008398 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.009334 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.009334 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008398 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008398 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.009638 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014271 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.009334 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015967 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.009334 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018363 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011057 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015150 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.011786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.016137 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010088 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.009131 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | -0.011341 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.020146 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012269 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009961 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018926 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009178 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008396 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018363 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011057 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.020924 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009766 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009965 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.020923 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010050 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012149 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009766 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | 0.009965 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018926 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.020924 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009766 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009965 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.010326 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018363 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.015238 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | 0.008889 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.011057 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.032586 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.016409 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014710 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018926 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.011102 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008607 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008504 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018926 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013983 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012149 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009766 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | 0.009965 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013984 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018363 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.015238 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | -0.008889 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.011057 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.016137 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010088 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018926 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.020146 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012269 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009961 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018926 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.010326 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015150 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020924 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010050 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.032586 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.016409 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014710 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018926 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.011786 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.009132 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | 0.011341 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.011102 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008607 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008504 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018926 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009178 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.008062
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520802 14.171745
2 0.524424 14.270315
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.060210057868687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685674 |
| 3 2 | 1 1 | 23 | | 0.685674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055875 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063114 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055875 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6716 %
Double Excitation Contribution : 4.3284 %
||T1||/||T2|| : 4.7014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684192 |
| 3 2 | 1 1 | 23 | | -0.684192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053078 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053078 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053078 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041610
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520805 14.171816
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.063829847325337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4937 %
Double Excitation Contribution : 4.5063 %
||T1||/||T2|| : 4.6034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685674 |
| 3 2 | 1 1 | 23 | | 0.685674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055875 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063114 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055875 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195442
Printed all double excitations greater than 0.042456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.554404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5101818684 13.8827548391
2 0.5253898140 14.2965840898
3 0.5542650534 15.0823193216
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.074452639777007
@@ 4 2 -459.059244694179142
@@ 4 3 -459.030369454837967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8727 %
Double Excitation Contribution (+/-): 0.2036 % / 0.9237 %
||T1||/||T2|| : 9.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690749 |
| 3 2 | 1 1 | 23 | | 0.690749 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025400 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6577 %
Double Excitation Contribution (+/-): 0.2250 % / 1.1173 %
||T1||/||T2|| : 8.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696167 |
| 3 2 | 1 1 | 23 | | -0.696167 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030731 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1254 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7311 %
||T1||/||T2|| : 10.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689053 |
| 3 2 | 2 1 | 24 | | 0.689053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003894 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003894 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004906 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005313 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004906 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005313 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004100 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005278 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007216 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004242 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005065 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006124 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003916 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004198 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014702 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007510 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004092 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004910 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.013064 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006613 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008140 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004198 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014702 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004910 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.013064 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007510 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006613 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008140 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004100 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005278 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007216 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006124 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004242 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003916 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005065 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004092 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005743 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005300 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005592 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007768 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005211 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005592 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004749 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006277 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007768 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.008175 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004333 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006849 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.008175 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005462 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004333 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004511 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004825 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003890 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003890 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004825 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005300 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005743 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003782 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007311 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005964 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003893 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008173 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004878 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003810 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005088 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004619 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005755 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007573 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004028 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006220 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005101 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004833 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004339 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005676 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004156 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003920 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004350 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010806 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005127 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006016 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004972 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005203 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009622 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004276 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005760 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009543 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007701 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004475 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005622 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016405 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005692 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007013 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006157 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005484 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003794 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005102 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006016 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004972 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005203 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005102 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003782 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004156 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005760 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009542 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007701 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004475 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005622 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005676 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008173 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003810 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005088 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009622 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004878 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007573 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003920 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006220 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005101 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004276 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007311 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005964 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004350 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010806 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005127 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016405 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005692 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007013 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006157 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003893 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004619 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005755 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005484 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004028 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003794 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004833 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003741
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510182 13.882754
2 0.525390 14.296583
3 0.554265 15.082320
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.030369430299288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8727 %
Double Excitation Contribution (+/-): 0.2036 % / 0.9237 %
||T1||/||T2|| : 9.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690749 |
| 3 2 | 1 1 | 23 | | 0.690749 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025400 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6577 %
Double Excitation Contribution (+/-): 0.2250 % / 1.1173 %
||T1||/||T2|| : 8.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696167 |
| 3 2 | 1 1 | 23 | | -0.696167 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030731 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1254 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7311 %
||T1||/||T2|| : 10.6457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.689053 |
| 3 2 | 2 1 | 24 | | 0.689053 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003894 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003894 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004906 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005313 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004906 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005313 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004100 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005278 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.007216 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004242 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005065 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | 0.006124 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | 0.003916 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004198 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014702 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007510 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.004092 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004910 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.013064 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.006613 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008140 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004198 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014702 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004910 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.013064 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007510 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.006613 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008140 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004100 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005278 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.007216 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.006124 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004242 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | -0.003916 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005065 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.004092 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005743 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | -0.005300 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005592 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | 0.007768 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005211 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005592 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | -0.004749 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | 0.006277 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | 0.007768 |
| 4 1 2 2 | 8 15 1 1 | 54 61 | (-) 6054 | -0.008175 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004333 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (+) 6450 | 0.006849 |
| 4 1 2 2 | 4 19 1 1 | 50 65 | (-) 6450 | -0.008175 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005462 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004333 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | -0.004511 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004825 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | -0.003890 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | 0.003890 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004825 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | -0.005300 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005743 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003782 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007311 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005964 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003893 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008173 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004878 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | -0.003810 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005088 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.004619 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005755 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007573 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004028 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006220 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005101 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004833 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.004339 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005676 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004156 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003920 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004350 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.010806 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005127 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006016 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.004972 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.005203 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | -0.009622 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004276 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | -0.005760 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.009543 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007701 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004475 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005622 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016405 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.005692 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007013 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | 0.006157 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005484 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | 0.003794 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005102 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006016 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.004972 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.005203 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005102 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003782 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004156 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | 0.005760 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009542 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007701 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004475 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005622 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005676 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008173 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | -0.003810 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005088 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | -0.009622 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004878 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007573 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003920 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006220 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005101 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004276 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007311 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005964 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.004350 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010806 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005127 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016405 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.005692 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007013 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | 0.006157 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003893 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.004619 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005755 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005484 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004028 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | 0.003794 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004833 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.004339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003741
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510208 13.883453
2 0.525419 14.297382
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.059215373758036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9221 %
||T1||/||T2|| : 9.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690757 |
| 3 2 | 1 1 | 23 | | 0.690757 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025361 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6602 %
Double Excitation Contribution (+/-): 0.2246 % / 1.1153 %
||T1||/||T2|| : 8.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.696177 |
| 3 2 | 1 1 | 23 | | -0.696177 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030693 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023150
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510203 13.883341
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.074431081686669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8747 %
Double Excitation Contribution (+/-): 0.2032 % / 0.9221 %
||T1||/||T2|| : 9.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690757 |
| 3 2 | 1 1 | 23 | | 0.690757 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025361 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021216
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.3324024240
Total MP2 energy: -459.5573191800
Total CC2 energy: -459.5578619985
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5256282 | 14.30307 | 115362.052 | 97.70 |
| ^1A1 | 2 | 0.5676644 | 15.44693 | 124587.936 | 97.02 |
| ^1A1 | 3 | 0.5743608 | 15.62915 | 126057.629 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4922493 | 13.39478 | 108036.227 | 99.43 |
| ^3A1 | 2 | 0.5135819 | 13.97527 | 112718.201 | 99.26 |
| ^3A1 | 3 | 0.5251135 | 14.28907 | 115249.100 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3794584 | 10.32559 | 83281.499 | 97.02 |
| ^1B1 | 2 | 0.4565336 | 12.42291 | 100197.539 | 97.35 |
| ^1B1 | 3 | 0.5161196 | 14.04433 | 113275.152 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3687655 | 10.03462 | 80934.666 | 99.14 |
| ^3B1 | 2 | 0.4251261 | 11.56827 | 93304.387 | 99.35 |
| ^3B1 | 3 | 0.4998309 | 13.60109 | 109700.208 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3794584 | 10.32559 | 83281.499 | 97.02 |
| ^1B2 | 2 | 0.4565336 | 12.42291 | 100197.539 | 97.35 |
| ^1B2 | 3 | 0.5161196 | 14.04433 | 113275.152 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3687655 | 10.03462 | 80934.666 | 99.14 |
| ^3B2 | 2 | 0.4251261 | 11.56827 | 93304.387 | 99.35 |
| ^3B2 | 3 | 0.4998309 | 13.60109 | 109700.208 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5256283 | 14.30307 | 115362.086 | 97.20 |
| ^1A2 | 2 | 0.5292015 | 14.40031 | 116146.312 | 97.34 |
| ^1A2 | 3 | 0.5862129 | 15.95166 | 128658.856 | 97.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5135822 | 13.97528 | 112718.257 | 99.26 |
| ^3A2 | 2 | 0.5303994 | 14.43290 | 116409.220 | 99.14 |
| ^3A2 | 3 | 0.5581262 | 15.18739 | 122494.538 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0322338081
2 ^1A1 -458.9901975896
3 ^1A1 -458.9835011744
1 ^3A1 -459.0656127265
2 ^3A1 -459.0442800801
3 ^3A1 -459.0327484545
1 ^1B1 -459.1784035648
2 ^1B1 -459.1013284155
3 ^1B1 -459.0417424243
1 ^3B1 -459.1890965252
2 ^3B1 -459.1327359290
3 ^3B1 -459.0580310701
1 ^1B2 -459.1784035648
2 ^1B2 -459.1013284155
3 ^1B2 -459.0417424243
1 ^3B2 -459.1890965252
2 ^3B2 -459.1327359290
3 ^3B2 -459.0580310701
1 ^1A2 -459.0322336566
2 ^1A2 -459.0286604581
3 ^1A2 -458.9716491120
1 ^3A2 -459.0442798264
2 ^3A2 -459.0274625598
3 ^3A2 -458.9997358112
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.5578619985
Total CCSD energy: -459.5756722098
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5226004 | 14.22068 | 114697.524 | 96.79 |
| ^1A1 | 2 | 0.5641464 | 15.35120 | 123815.825 | 95.04 |
| ^1A1 | 3 | 0.5689633 | 15.48228 | 124873.014 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4910945 | 13.36336 | 107782.784 | 99.28 |
| ^3A1 | 2 | 0.5115802 | 13.92081 | 112278.882 | 99.06 |
| ^3A1 | 3 | 0.5222136 | 14.21015 | 114612.629 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3784986 | 10.29947 | 83070.846 | 96.30 |
| ^1B1 | 2 | 0.4535901 | 12.34282 | 99551.528 | 96.36 |
| ^1B1 | 3 | 0.5128306 | 13.95483 | 112553.303 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3676181 | 10.00340 | 80682.837 | 98.98 |
| ^3B1 | 2 | 0.4228301 | 11.50579 | 92800.490 | 99.14 |
| ^3B1 | 3 | 0.4975674 | 13.53950 | 109203.426 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3784986 | 10.29947 | 83070.846 | 96.30 |
| ^1B2 | 2 | 0.4535901 | 12.34282 | 99551.528 | 96.36 |
| ^1B2 | 3 | 0.5128306 | 13.95483 | 112553.303 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3676181 | 10.00340 | 80682.837 | 98.98 |
| ^3B2 | 2 | 0.4228301 | 11.50579 | 92800.490 | 99.14 |
| ^3B2 | 3 | 0.4975674 | 13.53950 | 109203.426 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5226002 | 14.22067 | 114697.481 | 96.15 |
| ^1A2 | 2 | 0.5262193 | 14.31916 | 115491.783 | 96.36 |
| ^1A2 | 3 | 0.5801468 | 15.78660 | 127327.495 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5115807 | 13.92082 | 112278.978 | 99.06 |
| ^3A2 | 2 | 0.5268978 | 14.33762 | 115640.691 | 98.88 |
| ^3A2 | 3 | 0.5544040 | 15.08610 | 121677.611 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0530718310
2 ^1A1 -459.0115257982
3 ^1A1 -459.0067088910
1 ^3A1 -459.0845777049
2 ^3A1 -459.0640919747
3 ^3A1 -459.0534586448
1 ^1B1 -459.1971735837
2 ^1B1 -459.1220820699
3 ^1B1 -459.0628416236
1 ^3B1 -459.2080541528
2 ^3B1 -459.1528420632
3 ^3B1 -459.0781047834
1 ^1B2 -459.1971735837
2 ^1B2 -459.1220820699
3 ^1B2 -459.0628416236
1 ^3B2 -459.2080541528
2 ^3B2 -459.1528420632
3 ^3B2 -459.0781047834
1 ^1A2 -459.0530720288
2 ^1A2 -459.0494529205
3 ^1A2 -458.9955254517
1 ^3A2 -459.0640915416
2 ^3A2 -459.0487744466
3 ^3A2 -459.0212682177
Total SCF energy: -459.3324024240
Total RSTAR energy: -459.5756722098
Total CC3 energy: -459.5846345082
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5208075 | 14.17189 | 114304.028 | 96.27 |
| ^1A1 | 2 | 0.5611521 | 15.26973 | 123158.659 | 93.72 |
| ^1A1 | 3 | 0.5653484 | 15.38391 | 124079.639 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4905431 | 13.34836 | 107661.757 | 99.16 |
| ^3A1 | 2 | 0.5102069 | 13.88344 | 111977.472 | 98.88 |
| ^3A1 | 3 | 0.5219853 | 14.20394 | 114562.541 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3764982 | 10.24504 | 82631.810 | 95.59 |
| ^1B1 | 2 | 0.4519557 | 12.29834 | 99192.816 | 95.78 |
| ^1B1 | 3 | 0.5110169 | 13.90548 | 112155.248 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3661991 | 9.96478 | 80371.411 | 98.77 |
| ^3B1 | 2 | 0.4221330 | 11.48682 | 92647.488 | 99.00 |
| ^3B1 | 3 | 0.4961119 | 13.49989 | 108883.985 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3764982 | 10.24504 | 82631.810 | 95.59 |
| ^1B2 | 2 | 0.4519557 | 12.29834 | 99192.816 | 95.78 |
| ^1B2 | 3 | 0.5110169 | 13.90548 | 112155.248 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3661991 | 9.96478 | 80371.411 | 98.77 |
| ^3B2 | 2 | 0.4221330 | 11.48682 | 92647.488 | 99.00 |
| ^3B2 | 3 | 0.4961119 | 13.49989 | 108883.985 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5208047 | 14.17182 | 114303.410 | 95.49 |
| ^1A2 | 2 | 0.5244245 | 14.27032 | 115097.862 | 95.67 |
| ^1A2 | 3 | 0.5793263 | 15.76427 | 127147.425 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5102034 | 13.88334 | 111976.708 | 98.87 |
| ^3A2 | 2 | 0.5254191 | 14.29738 | 115316.170 | 98.66 |
| ^3A2 | 3 | 0.5542651 | 15.08232 | 121647.123 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0638270302
2 ^1A1 -459.0234823614
3 ^1A1 -459.0192860694
1 ^3A1 -459.0940914469
2 ^3A1 -459.0744275998
3 ^3A1 -459.0626491595
1 ^1B1 -459.2081362771
2 ^1B1 -459.1326787813
3 ^1B1 -459.0736175938
1 ^3B1 -459.2184354136
2 ^3B1 -459.1625014904
3 ^3B1 -459.0885225626
1 ^1B2 -459.2081362771
2 ^1B2 -459.1326787813
3 ^1B2 -459.0736175938
1 ^3B2 -459.2184354136
2 ^3B2 -459.1625014904
3 ^3B2 -459.0885225626
1 ^1A2 -459.0638298473
2 ^1A2 -459.0602100579
3 ^1A2 -459.0053082065
1 ^3A2 -459.0744310817
2 ^3A2 -459.0592153738
3 ^3A2 -459.0303694303
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9657.922 2431.003
Date and time (Linux) : Wed Jan 22 18:43:58 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 41 minutes 3 seconds
Total wall time used in DALTON: 40 minutes 32 seconds
Date and time (Linux) : Wed Jan 22 18:43:58 2020
Host name : nazare095.cluster
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